4-[[4-[2-(aminomethylideneamino)-3-ethenylphenoxy]benzoyl]amino]butanoic acid;ethane

C22H27N3O4 — CID 143381944

IUPAC4-[[4-[2-(aminomethylideneamino)-3-ethenylphenoxy]benzoyl]amino]butanoic acid;ethane
SMILESC=Cc1cccc(Oc2ccc(C(=O)NCCCC(=O)O)cc2)c1/N=C/N.CC
InChIInChI=1S/C20H21N3O4.C2H6/c1-2-14-5-3-6-17(19(14)23-13-21)27-16-10-8-15(9-11-16)20(26)22-12-4-7-18(24)25;1-2/h2-3,5-6,8-11,13H,1,4,7,12H2,(H2,21,23)(H,22,26)(H,24,25);1-2H3
InChIKeyDJIWFEDBAVHLOL-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.36
Rot. Bonds9

About 4-[[4-[2-(aminomethylideneamino)-3-ethenylphenoxy]benzoyl]amino]butanoic acid;ethane

4-[[4-[2-(aminomethylideneamino)-3-ethenylphenoxy]benzoyl]amino]butanoic acid;ethane (PubChem CID 143381944) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[[4-[2-(aminomethylideneamino)-3-ethenylphenoxy]benzoyl]amino]butanoic acid;ethane.

Molecular Properties

Compound Name4-[[4-[2-(aminomethylideneamino)-3-ethenylphenoxy]benzoyl]amino]butanoic acid;ethane
PubChem CID143381944
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name4-[[4-[2-(aminomethylideneamino)-3-ethenylphenoxy]benzoyl]amino]butanoic acid;ethane
SMILESC=Cc1cccc(Oc2ccc(C(=O)NCCCC(=O)O)cc2)c1/N=C/N.CC
InChIInChI=1S/C20H21N3O4.C2H6/c1-2-14-5-3-6-17(19(14)23-13-21)27-16-10-8-15(9-11-16)20(26)22-12-4-7-18(24)25;1-2/h2-3,5-6,8-11,13H,1,4,7,12H2,(H2,21,23)(H,22,26)(H,24,25);1-2H3
InChIKeyDJIWFEDBAVHLOL-UHFFFAOYSA-N
XLogP4.36
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[[4-[2-(aminomethylideneamino)-3-ethenylphenoxy]benzoyl]amino]butanoic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxybenzoyl]amino]propanoic acid
CID 44591126
N-(4-amino-4-oxobutyl)-4-(2,4-difluorophenoxy)benzamide
CID 56788122
4-[[4-(dimethylamino)benzoyl]amino]butanoic acid
CID 10658325
methyl 4-benzamidobutanoate
CID 13197711
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
N-(4-hydrazinyl-4-oxobutyl)benzamide
CID 4736868
N-butyl-5-ethenylnaphthalene-2-carboxamide
CID 171396737
N-[4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutyl]benzamide
CID 39756465
4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid
CID 119352901
N-(4-oxopentyl)benzamide
CID 10798281
4-[[3-(dimethylamino)benzoyl]amino]butanoic acid
CID 43089726

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(aminomethylideneamino)-3-ethenylphenoxy]benzoyl]amino]butanoic acid;ethane?
The IUPAC name of 4-[[4-[2-(aminomethylideneamino)-3-ethenylphenoxy]benzoyl]amino]butanoic acid;ethane (CID 143381944) is 4-[[4-[2-(aminomethylideneamino)-3-ethenylphenoxy]benzoyl]amino]butanoic acid;ethane.
What is the SMILES notation for 4-[[4-[2-(aminomethylideneamino)-3-ethenylphenoxy]benzoyl]amino]butanoic acid;ethane?
The canonical SMILES for 4-[[4-[2-(aminomethylideneamino)-3-ethenylphenoxy]benzoyl]amino]butanoic acid;ethane is C=Cc1cccc(Oc2ccc(C(=O)NCCCC(=O)O)cc2)c1/N=C/N.CC.
What is the InChIKey of 4-[[4-[2-(aminomethylideneamino)-3-ethenylphenoxy]benzoyl]amino]butanoic acid;ethane?
The InChIKey is DJIWFEDBAVHLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4.C2H6/c1-2-14-5-3-6-17(19(14)23-13-21)27-16-10-8-15(9-11-16)20(26)22-12-4-7-18(24)25;1-2/h2-3,5-6,8-11,13H,1,4,7,12H2,(H2,21,23)(H,22,26)(H,24,25);1-2H3.
What are the key properties of 4-[[4-[2-(aminomethylideneamino)-3-ethenylphenoxy]benzoyl]amino]butanoic acid;ethane?
4-[[4-[2-(aminomethylideneamino)-3-ethenylphenoxy]benzoyl]amino]butanoic acid;ethane has a molecular weight of 397.48 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(aminomethylideneamino)-3-ethenylphenoxy]benzoyl]amino]butanoic acid;ethane is sourced from PubChem (CID 143381944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).